Compound Detail
CHEMBL4754002
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Basic Information
| ChEMBL ID | CHEMBL4754002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFQCHZGEEFBQCA-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
458.9
MW (Da)
5.20
ALogP
8
HBA
1
HBD
87.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Fibroblast CHEMBL5314315 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 33422908 |
| PC-3 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... | 33422908 |
| Fibroblast | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against human Fibroblast cells assessed as reduction in cell viabil... | 33422908 |
| Caco-2 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human CaCo-2 cells assessed as reduction in cell viability ... | 33422908 |
| Huh-7 | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human HuH-7 cells assessed as reduction in cell viability i... | 33422908 |
| HCT-116 | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33422908 |
| MDA-MB-231 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 33422908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33422908 | 10.1016/j.bmc.2020.115962 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | CDK9/cyclin T1 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Serine/threonine-protein kinase pim-1 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Dual specificity protein kinase CLK1 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Serine/threonine-protein kinase haspin | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Glycogen synthase kinase-3 beta | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Casein kinase I isoform epsilon | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Huh-7 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Caco-2 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | MDA-MB-231 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | HCT-116 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | PC-3 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | NCI-H727 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | MCF7 | 1 |
| 33422908 | 10.1016/j.bmc.2020.115962 | Fibroblast | 1 |
Data from ChEMBL 36 via Core Engine